============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 1 1.000 12.569 -11.986 -11.490 -99.200 -91.000 HIS 5 0.900 7.049 1.436 -4.328 -99.200 -91.000 HIS 10 0.900 5.103 5.220 -8.870 -99.200 -91.000 TYR 16 0.840 -4.996 3.524 -2.497 -99.200 -91.000 PHE 24 1.000 -6.821 2.563 1.393 -99.200 -91.000 PHE 25 1.000 -14.811 0.865 -4.770 -99.200 -91.000 TYR 26 0.840 -18.375 7.396 0.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jcoB1 PHE 1 HA -0.01 -0.08 0.18 -0.75 4.62 3.95 1jcoB1 PHE 1 HB2 -0.01 -0.03 0.01 -0.04 3.15 3.07 1jcoB1 PHE 1 HB3 -0.01 0.09 -0.05 -0.04 3.06 3.05 1jcoB1 PHE 1 HD2 -0.01 -0.01 0.04 -0.04 7.28 7.25 1jcoB1 PHE 1 HE2 -0.01 -0.00 0.01 -0.04 7.38 7.34 1jcoB1 PHE 1 HZ -0.01 -0.00 0.01 -0.04 7.32 7.28 1jcoB1 VAL 2 H 0.15 0.03 0.08 -0.55 8.24 7.96 1jcoB1 VAL 2 HA 0.02 0.06 0.49 -0.75 4.13 3.94 1jcoB1 VAL 2 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 1jcoB1 VAL 2 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 1jcoB1 VAL 2 HG23 0.01 -0.01 0.05 -0.04 0.95 0.95 1jcoB1 ASN 3 H -0.01 0.15 0.22 -0.55 8.53 8.34 1jcoB1 ASN 3 HA -0.02 0.20 0.85 -0.75 4.76 5.03 1jcoB1 ASN 3 HB2 -0.02 0.16 -0.10 -0.04 2.88 2.87 1jcoB1 ASN 3 HB3 -0.08 -0.01 0.04 -0.04 2.79 2.69 1jcoB1 ASN 3 HD21 -0.36 0.04 -0.20 -0.04 7.03 6.46 1jcoB1 ASN 3 HD22 -0.31 -0.12 -0.03 -0.04 7.74 7.25 1jcoB1 GLN 4 H -0.07 0.14 -0.03 -0.55 8.47 7.96 1jcoB1 GLN 4 HA -0.13 0.05 0.50 -0.75 4.36 4.02 1jcoB1 GLN 4 HB2 -0.00 -0.04 -0.14 -0.04 2.15 1.92 1jcoB1 GLN 4 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1jcoB1 GLN 4 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 1jcoB1 GLN 4 HG3 -0.03 0.12 0.37 -0.04 2.39 2.80 1jcoB1 GLN 4 HE21 0.00 -0.02 0.01 -0.04 6.97 6.91 1jcoB1 GLN 4 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.55 1jcoB1 HIS 5 H -0.66 0.09 0.06 -0.55 8.41 7.36 1jcoB1 HIS 5 HA 0.09 0.16 0.45 -0.75 4.63 4.57 1jcoB1 HIS 5 HB2 0.22 -0.22 0.13 -0.04 3.26 3.35 1jcoB1 HIS 5 HB3 0.13 0.14 0.09 -0.04 3.20 3.52 1jcoB1 HIS 5 HD2 0.05 0.15 -0.28 -0.04 6.97 6.84 1jcoB1 HIS 5 HE1 0.00 0.11 -0.03 -0.04 7.75 7.79 1jcoB1 LEU 6 H 0.14 0.14 0.17 -0.55 8.37 8.27 1jcoB1 LEU 6 HA 0.02 0.29 0.60 -0.75 4.35 4.50 1jcoB1 LEU 6 HB2 -0.07 0.07 0.19 -0.04 1.64 1.80 1jcoB1 LEU 6 HB3 -0.00 0.10 0.13 -0.04 1.64 1.83 1jcoB1 LEU 6 HG -0.36 -0.30 0.08 -0.04 1.64 1.02 1jcoB1 LEU 6 HD13 -0.22 0.06 0.03 -0.04 0.93 0.76 1jcoB1 LEU 6 HD23 0.05 0.04 0.08 -0.04 0.89 1.02 1jcoB1 CYS 7 H -0.22 0.01 -0.50 -0.55 8.50 7.24 1jcoB1 CYS 7 HA -0.46 -0.17 0.29 -0.75 4.58 3.49 1jcoB1 CYS 7 HB2 -0.09 0.06 -0.25 -0.04 2.97 2.65 1jcoB1 CYS 7 HB3 -0.11 0.35 0.21 -0.04 2.97 3.37 1jcoB1 GLY 8 H -0.42 0.01 -0.72 -0.55 8.43 6.75 1jcoB1 GLY 8 HA2 -0.19 0.21 0.47 -0.51 4.01 3.98 1jcoB1 GLY 8 HA3 -0.33 0.09 0.35 -0.51 4.01 3.60 1jcoB1 SER 9 H -0.18 0.83 0.06 -0.55 8.46 8.62 1jcoB1 SER 9 HA -0.10 0.04 0.34 -0.75 4.49 4.02 1jcoB1 SER 9 HB2 -0.04 0.02 -0.37 -0.04 3.95 3.52 1jcoB1 SER 9 HB3 0.07 0.09 0.23 -0.04 3.93 4.29 1jcoB1 HIS 10 H -0.27 0.03 -1.04 -0.55 8.41 6.58 1jcoB1 HIS 10 HA -0.07 0.19 0.39 -0.75 4.63 4.38 1jcoB1 HIS 10 HB2 -0.30 -0.23 -0.00 -0.04 3.26 2.70 1jcoB1 HIS 10 HB3 0.11 0.10 -0.00 -0.04 3.20 3.36 1jcoB1 HIS 10 HD2 0.06 -0.11 0.08 -0.04 6.97 6.95 1jcoB1 HIS 10 HE1 -0.02 0.09 0.01 -0.04 7.75 7.79 1jcoB1 LEU 11 H -0.42 0.01 -0.19 -0.55 8.37 7.22 1jcoB1 LEU 11 HA -0.05 0.11 0.35 -0.75 4.35 4.01 1jcoB1 LEU 11 HB2 -0.38 -0.07 0.13 -0.04 1.64 1.28 1jcoB1 LEU 11 HB3 -0.16 0.06 0.01 -0.04 1.64 1.51 1jcoB1 LEU 11 HG 0.12 -0.00 0.04 -0.04 1.64 1.76 1jcoB1 LEU 11 HD13 -0.01 0.03 0.00 -0.04 0.93 0.91 1jcoB1 LEU 11 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1jcoB1 VAL 12 H -0.18 0.05 -0.36 -0.55 8.24 7.21 1jcoB1 VAL 12 HA -0.25 0.11 0.46 -0.75 4.13 3.69 1jcoB1 VAL 12 HB -0.26 0.05 0.11 -0.04 2.12 1.98 1jcoB1 VAL 12 HG13 -0.68 0.02 -0.12 -0.04 0.97 0.15 1jcoB1 VAL 12 HG23 -0.12 0.00 0.01 -0.04 0.95 0.81 1jcoB1 GLU 13 H -0.21 0.49 -0.11 -0.55 8.60 8.23 1jcoB1 GLU 13 HA -0.34 0.02 0.37 -0.75 4.29 3.58 1jcoB1 GLU 13 HB2 -0.08 0.14 0.16 -0.04 2.09 2.27 1jcoB1 GLU 13 HB3 -0.05 0.03 0.08 -0.04 1.99 2.01 1jcoB1 GLU 13 HG2 -0.03 0.00 0.00 -0.04 2.34 2.27 1jcoB1 GLU 13 HG3 -0.01 -0.05 0.09 -0.04 2.34 2.33 1jcoB1 ALA 14 H -0.07 0.40 -0.70 -0.55 8.40 7.49 1jcoB1 ALA 14 HA 0.02 0.02 0.47 -0.75 4.34 4.09 1jcoB1 ALA 14 HB3 0.11 0.03 0.10 -0.04 1.41 1.60 1jcoB1 LEU 15 H -0.10 0.47 0.00 -0.55 8.37 8.20 1jcoB1 LEU 15 HA 0.02 0.02 0.37 -0.75 4.35 4.01 1jcoB1 LEU 15 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1jcoB1 LEU 15 HB3 -0.07 0.05 0.20 -0.04 1.64 1.77 1jcoB1 LEU 15 HG -0.30 0.11 -0.00 -0.04 1.64 1.40 1jcoB1 LEU 15 HD13 -0.32 -0.02 -0.24 -0.04 0.93 0.30 1jcoB1 LEU 15 HD23 -0.15 -0.04 0.03 -0.04 0.89 0.69 1jcoB1 TYR 16 H -0.15 0.54 -0.37 -0.55 8.29 7.76 1jcoB1 TYR 16 HA -0.27 -0.12 0.58 -0.75 4.56 3.99 1jcoB1 TYR 16 HB2 -0.10 0.19 0.19 -0.04 3.06 3.29 1jcoB1 TYR 16 HB3 -0.09 -0.03 0.04 -0.04 2.98 2.86 1jcoB1 TYR 16 HD2 -0.44 -0.06 -0.15 -0.04 7.15 6.46 1jcoB1 TYR 16 HE2 -0.74 0.01 -0.06 -0.04 6.85 6.01 1jcoB1 LEU 17 H 0.06 0.60 0.00 -0.55 8.37 8.49 1jcoB1 LEU 17 HA 0.04 0.02 0.48 -0.75 4.35 4.14 1jcoB1 LEU 17 HB2 0.03 0.03 0.17 -0.04 1.64 1.83 1jcoB1 LEU 17 HB3 0.02 0.02 0.13 -0.04 1.64 1.76 1jcoB1 LEU 17 HG 0.02 0.04 -0.01 -0.04 1.64 1.64 1jcoB1 LEU 17 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1jcoB1 LEU 17 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1jcoB1 VAL 18 H 0.03 1.11 0.08 -0.55 8.24 8.91 1jcoB1 VAL 18 HA 0.02 0.00 0.40 -0.75 4.13 3.79 1jcoB1 VAL 18 HB 0.03 -0.03 0.01 -0.04 2.12 2.08 1jcoB1 VAL 18 HG13 0.02 -0.08 -0.12 -0.04 0.97 0.75 1jcoB1 VAL 18 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 1jcoB1 CYS 19 H 0.05 0.25 -0.29 -0.55 8.50 7.96 1jcoB1 CYS 19 HA 0.04 0.03 0.26 -0.75 4.58 4.15 1jcoB1 CYS 19 HB2 0.05 -0.07 0.19 -0.04 2.97 3.10 1jcoB1 CYS 19 HB3 0.04 0.29 0.07 -0.04 2.97 3.32 1jcoB1 GLY 20 H 0.07 0.30 0.19 -0.55 8.43 8.44 1jcoB1 GLY 20 HA2 0.34 0.18 0.80 -0.51 4.01 4.82 1jcoB1 GLY 20 HA3 -0.05 -0.02 0.18 -0.51 4.01 3.61 1jcoB1 GLU 21 H 0.01 0.41 0.38 -0.55 8.60 8.86 1jcoB1 GLU 21 HA -0.03 0.04 0.29 -0.75 4.29 3.84 1jcoB1 GLU 21 HB2 0.02 0.11 0.05 -0.04 2.09 2.23 1jcoB1 GLU 21 HB3 -0.03 0.04 -0.08 -0.04 1.99 1.88 1jcoB1 GLU 21 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.26 1jcoB1 GLU 21 HG3 0.05 0.00 -0.03 -0.04 2.34 2.32 1jcoB1 ARG 22 H 0.02 0.13 -0.46 -0.55 8.46 7.60 1jcoB1 ARG 22 HA -0.09 0.03 0.34 -0.75 4.34 3.87 1jcoB1 ARG 22 HB2 0.01 -0.02 -0.03 -0.04 1.90 1.82 1jcoB1 ARG 22 HB3 0.01 0.07 -0.13 -0.04 1.80 1.72 1jcoB1 ARG 22 HG2 -0.07 -0.01 0.06 -0.04 1.67 1.62 1jcoB1 ARG 22 HG3 -0.04 -0.00 0.00 -0.04 1.67 1.59 1jcoB1 ARG 22 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1jcoB1 ARG 22 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 1jcoB1 GLY 23 H 0.14 0.30 -0.42 -0.55 8.43 7.90 1jcoB1 GLY 23 HA2 0.03 0.14 0.86 -0.51 4.01 4.53 1jcoB1 GLY 23 HA3 0.06 -0.03 0.34 -0.51 4.01 3.87 1jcoB1 PHE 24 H 0.19 0.36 -0.34 -0.55 8.34 7.99 1jcoB1 PHE 24 HA -0.05 0.16 0.84 -0.75 4.62 4.82 1jcoB1 PHE 24 HB2 -0.24 -0.02 -0.56 -0.04 3.15 2.29 1jcoB1 PHE 24 HB3 -0.36 -0.08 0.01 -0.04 3.06 2.59 1jcoB1 PHE 24 HD2 -0.13 0.07 -0.12 -0.04 7.28 7.06 1jcoB1 PHE 24 HE2 0.16 -0.01 -0.05 -0.04 7.38 7.43 1jcoB1 PHE 24 HZ 0.16 -0.04 -0.04 -0.04 7.32 7.36 1jcoB1 PHE 25 H 0.22 0.11 -0.17 -0.55 8.34 7.94 1jcoB1 PHE 25 HA 0.03 0.03 0.52 -0.75 4.62 4.44 1jcoB1 PHE 25 HB2 0.02 0.10 0.09 -0.04 3.15 3.31 1jcoB1 PHE 25 HB3 0.03 0.10 -0.06 -0.04 3.06 3.09 1jcoB1 PHE 25 HD2 0.02 0.03 -0.03 -0.04 7.28 7.27 1jcoB1 PHE 25 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.32 1jcoB1 PHE 25 HZ 0.02 -0.03 -0.00 -0.04 7.32 7.26 1jcoB1 TYR 26 H -0.25 0.03 0.12 -0.55 8.29 7.65 1jcoB1 TYR 26 HA -0.07 0.12 0.48 -0.75 4.56 4.33 1jcoB1 TYR 26 HB2 -0.19 -0.05 0.11 -0.04 3.06 2.89 1jcoB1 TYR 26 HB3 -0.15 -0.04 0.05 -0.04 2.98 2.79 1jcoB1 TYR 26 HD2 -0.06 -0.03 -0.16 -0.04 7.15 6.86 1jcoB1 TYR 26 HE2 -0.03 -0.03 0.05 -0.04 6.85 6.79 1jcoB1 PRO 27 HA -0.05 0.08 0.45 -0.51 4.44 4.41 1jcoB1 PRO 27 HB2 -0.16 -0.04 -0.00 -0.04 2.28 2.04 1jcoB1 PRO 27 HB3 -0.16 0.06 0.08 -0.04 2.02 1.96 1jcoB1 PRO 27 HG2 -0.60 -0.00 0.09 -0.04 2.03 1.48 1jcoB1 PRO 27 HG3 -0.36 0.05 0.08 -0.04 2.03 1.76 1jcoB1 PRO 27 HD2 -2.33 0.05 0.22 -0.04 3.68 1.58 1jcoB1 PRO 27 HD3 -0.52 0.25 0.24 -0.04 3.65 3.58 1jcoB1 THR 28 H 0.03 0.13 0.03 -0.55 8.28 7.92 1jcoB1 THR 28 HA 0.11 0.16 0.56 -0.75 4.39 4.46 1jcoB1 THR 28 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 1jcoB1 THR 28 HG23 0.14 0.05 -0.01 -0.04 1.22 1.36 1jcoB1 LYS 29 H 0.01 0.12 -0.01 -0.55 8.42 7.99 1jcoB1 LYS 29 HA 0.01 0.02 0.55 -0.75 4.32 4.15 1jcoB1 LYS 29 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.98 1jcoB1 LYS 29 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 1jcoB1 LYS 29 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1jcoB1 LYS 29 HG3 -0.00 -0.10 0.00 -0.04 1.46 1.32 1jcoB1 LYS 29 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1jcoB1 LYS 29 HD3 -0.03 -0.00 0.05 -0.04 1.68 1.66 1jcoB1 LYS 29 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1jcoB1 LYS 29 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1jcoB1 THR 30 H 0.02 0.09 0.14 -0.55 8.28 7.98 1jcoB1 THR 30 HA 0.02 0.09 0.12 -0.75 4.39 3.86 1jcoB1 THR 30 HB 0.01 0.01 0.07 -0.04 4.32 4.36 1jcoB1 THR 30 HG23 0.01 0.01 0.04 -0.04 1.22 1.24